GENERAL INFO

Title: 000096232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -784.831015437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -5.6688 -0.0082 5.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3781 -69.2334 -70.5453 0.0032 -0.1953 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -784.831000784 Eh
Zero-point correction 0.191272 Eh
Thermal correction to Energy 0.204257 Eh
Thermal correction to Enthalpy 0.205201 Eh
Thermal correction to Gibbs Free Energy 0.152425 Eh
Sum of electronic and zero-point Energies -784.639728 Eh
Sum of electronic and thermal Energies -784.626744 Eh
Sum of electronic and thermal Enthalpies -784.625800 Eh
Sum of electronic and thermal Free Energies -784.678575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.0194 5.6691 5.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4826 -70.4410 -69.3467 -1.3507 -0.0084 -0.0016

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